CID 210290

Brn 2984040

Structural Information

Molecular Formula
C14H29NO3S2
SMILES
C1CCCC(CC1)CCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C14H29NO3S2/c16-20(17,18)19-13-12-15-11-7-3-6-10-14-8-4-1-2-5-9-14/h14-15H,1-13H2,(H,16,17,18)
InChIKey
AAAABHINRQIFEK-UHFFFAOYSA-N
Compound name
5-(2-sulfosulfanylethylamino)pentylcycloheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.15887 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.16615 175.3
[M+Na]+ 346.14809 173.3
[M-H]- 322.15159 175.3
[M+NH4]+ 341.19269 186.8
[M+K]+ 362.12203 173.7
[M+H-H2O]+ 306.15613 168.1
[M+HCOO]- 368.15707 181.1
[M+CH3COO]- 382.17272 203.5
[M+Na-2H]- 344.13354 173.2
[M]+ 323.15832 171.4
[M]- 323.15942 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.